Materials Data on NaNb3 by Materials Project
NaNb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are a spread of Na–Nb bond distances ranging from 2.91–3.40 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are a spread of Na–Nb bond distances ranging from 2.91–3.40 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to four Na and four Nb atoms to form a mixture of distorted face, edge, and corner-sharing NbNa4Nb4 tetrahedra. All Nb–Nb bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Na and eight equivalent Nb atoms. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Na and eight equivalent Nb atoms.